2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone

C20H30N3O5S+ — CID 8688834

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCCN(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1
InChIInChI=1S/C20H29N3O5S/c1-16-3-2-6-22(14-16)20(24)15-21-7-9-23(10-8-21)29(25,26)17-4-5-18-19(13-17)28-12-11-27-18/h4-5,13,16H,2-3,6-12,14-15H2,1H3/p+1/t16-/m1/s1
InChIKeyXJWQSTITEYJUIZ-MRXNPFEDSA-O
MW424.54 g/mol
LogP-0.39
Rot. Bonds4

About 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone

2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone (PubChem CID 8688834) has the molecular formula C20H30N3O5S+ and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
PubChem CID8688834
Molecular FormulaC20H30N3O5S+
Molecular Weight424.54 g/mol
Exact Mass424.19
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCCN(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1
InChIInChI=1S/C20H29N3O5S/c1-16-3-2-6-22(14-16)20(24)15-21-7-9-23(10-8-21)29(25,26)17-4-5-18-19(13-17)28-12-11-27-18/h4-5,13,16H,2-3,6-12,14-15H2,1H3/p+1/t16-/m1/s1
InChIKeyXJWQSTITEYJUIZ-MRXNPFEDSA-O
XLogP-0.39
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-N-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 51884778
(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-3-methylpiperidine
CID 51686318
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8747980
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119311225
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate
CID 7130575
N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 2126105
3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 9496635
N-(3-fluorophenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43900271

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone (CID 8688834) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone is C[C@@H]1CCCN(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is XJWQSTITEYJUIZ-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H29N3O5S/c1-16-3-2-6-22(14-16)20(24)15-21-7-9-23(10-8-21)29(25,26)17-4-5-18-19(13-17)28-12-11-27-18/h4-5,13,16H,2-3,6-12,14-15H2,1H3/p+1/t16-/m1/s1.
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 424.54 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 8688834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).